butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C17H21NO5 — CID 9447247

IUPACbutyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C17H21NO5/c1-5-6-7-23-17(19)13(11-18)8-12-9-15(21-3)16(22-4)10-14(12)20-2/h8-10H,5-7H2,1-4H3/b13-8+
InChIKeyHHXJZZLJSOZWAD-MDWZMJQESA-N
MW319.36 g/mol
LogP2.96
Rot. Bonds8

About butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 9447247) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID9447247
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namebutyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C17H21NO5/c1-5-6-7-23-17(19)13(11-18)8-12-9-15(21-3)16(22-4)10-14(12)20-2/h8-10H,5-7H2,1-4H3/b13-8+
InChIKeyHHXJZZLJSOZWAD-MDWZMJQESA-N
XLogP2.96
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
2-methoxyethyl (E)-2-cyano-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 126113718
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate
CID 138377011
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 9447247) is butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is CCCCOC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC.
What is the InChIKey of butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is HHXJZZLJSOZWAD-MDWZMJQESA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-6-7-23-17(19)13(11-18)8-12-9-15(21-3)16(22-4)10-14(12)20-2/h8-10H,5-7H2,1-4H3/b13-8+.
What are the key properties of butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9447247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).